Tags

Tags give the ability to mark specific points in history as being important

1.1.0

a7fcb86b · Publish to pypi. · Mar 06, 2026

End of life. This package is no longer maintained. It works only for RuNNer <= v1.3. For RuNNer >= v2.0, please visit [the RuNNerASE 2.0 documentation](https://runner-suite.gitlab.io/runnerase-2.0).

1.0.2

33770aab · Update .gitlab-ci.yml file · Nov 06, 2023
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Minor documentation fixes.
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1.0.1

b8a19177 · Remove notebooks from direct repo. · Nov 06, 2023

This major version bump marks some major changes in runnerase including simulation, training, and active learning workflows and much improved documentation. Please refer to the CHANGELOG for details.

WARNING: this package has to be installed from the local Releases of this repository, as ASE has not released v3.23 yet and thus we cannot publish on Pypi

0.3.3

dcfe949b · Merge branch 'feature_dimensionality_reduction' into 'main' · Apr 28, 2023

Adds the ability to apply dimensionality reduction techniques directly to SF values. It includes an abstract interface to sklearn's dimensionality reduction library, and direct wrappers for PCA and tsne.

0.3.2

a5e0063e · Merge branch 'bugfix_forces_dynamics' into 'main' · Apr 26, 2023

Bugfix storage of forces for a single structure as numpy dtype float to enable optimization and MD with ASE.

0.3.1

ee26b5f9 · Merge branch 'fix_force_plots' into 'main' · Jan 17, 2023

Release: 0.3.1
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Various bugfixes for force reading and plotting.
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0.3.0

550b882c · DEPLOY: Prepare for release of version 0.3.0. · Jun 17, 2022

Release: 0.3.0

Introduction of major plotting capabilites for comparing fitting results, various bugfixes, and the ability to do record minimization and MD runs in ASE trajectory format.

0.2.2

4750655e · Merge branch 'bugfixes_0.2.1' into 'main' · May 31, 2022

Release: 0.2.2

Update the symmetry function plot routines and some minor bugfixes for the fitresults class.

0.2.1

096a589b · Merge branch 'bufixes_0.2.0' into 'main' · May 31, 2022

Release: 0.2.1

Adds `MANIFEST.in` so that `.mplstyle` files are installed together with the package.

0.2.0

5f639973 · Merge branch 'bugfixes_v0.1.0' into 'main' · May 30, 2022

Release: 0.2.0

Introduction of plotting interfaces for various input and output properties in RuNNer.

0.1.1

8efbfa73 · Merge branch 'bugfixes_v0.1.0' into 'main' · May 03, 2022

Release: 0.1.1
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Bugfixes and a very minor addition to the SymmetryFunction class.
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0.1.0

97ab1807 · Update .gitlab-ci.yml file · Apr 28, 2022

Release: 0.1.0
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First official beta version of runnerase.
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